3-(benzenesulfonyl)-1-deuterio-2-methoxyindole

C15H13NO3S — CID 88623042

IUPAC3-(benzenesulfonyl)-1-deuterio-2-methoxyindole
SMILES[2H]n1c(OC)c(S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C15H13NO3S/c1-19-15-14(12-9-5-6-10-13(12)16-15)20(17,18)11-7-3-2-4-8-11/h2-10,16H,1H3/i/hD
InChIKeyXAPIYHMMEHZGOA-DYCDLGHISA-N
MW288.35 g/mol
LogP3.01
Rot. Bonds3

About 3-(benzenesulfonyl)-1-deuterio-2-methoxyindole

3-(benzenesulfonyl)-1-deuterio-2-methoxyindole (PubChem CID 88623042) has the molecular formula C15H13NO3S and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-deuterio-2-methoxyindole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-deuterio-2-methoxyindole
PubChem CID88623042
Molecular FormulaC15H13NO3S
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name3-(benzenesulfonyl)-1-deuterio-2-methoxyindole
SMILES[2H]n1c(OC)c(S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C15H13NO3S/c1-19-15-14(12-9-5-6-10-13(12)16-15)20(17,18)11-7-3-2-4-8-11/h2-10,16H,1H3/i/hD
InChIKeyXAPIYHMMEHZGOA-DYCDLGHISA-N
XLogP3.01
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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[3-(benzenesulfonyl)-5-chloro-1H-indol-2-yl] hydrogen carbonate
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CID 69375185
2-(benzenesulfonyl)-3-chloronaphthalene-1,4-diol
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lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate
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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-deuterio-2-methoxyindole?
The IUPAC name of 3-(benzenesulfonyl)-1-deuterio-2-methoxyindole (CID 88623042) is 3-(benzenesulfonyl)-1-deuterio-2-methoxyindole.
What is the SMILES notation for 3-(benzenesulfonyl)-1-deuterio-2-methoxyindole?
The canonical SMILES for 3-(benzenesulfonyl)-1-deuterio-2-methoxyindole is [2H]n1c(OC)c(S(=O)(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-(benzenesulfonyl)-1-deuterio-2-methoxyindole?
The InChIKey is XAPIYHMMEHZGOA-DYCDLGHISA-N. The full InChI is InChI=1S/C15H13NO3S/c1-19-15-14(12-9-5-6-10-13(12)16-15)20(17,18)11-7-3-2-4-8-11/h2-10,16H,1H3/i/hD.
What are the key properties of 3-(benzenesulfonyl)-1-deuterio-2-methoxyindole?
3-(benzenesulfonyl)-1-deuterio-2-methoxyindole has a molecular weight of 288.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-deuterio-2-methoxyindole is sourced from PubChem (CID 88623042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).